Enhanced efficiency of direct-space structure solution from powder X-ray diffraction data in the case of conformationally flexible molecules |
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Authors: | Hanson Andrew J Cheung Eugene Y Harris Kenneth D M |
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Institution: | School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT Wales, UK. |
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Abstract: | A strategy is reported for assessing the feasibility of molecular conformations within direct-space structure-solution calculations of organic molecular crystal structures from powder X-ray diffraction data, focusing in particular on the genetic algorithm technique for structure solution in which fitness is defined as a function of the whole-profile figure-of-merit Rwp. The strategy employs a readily computed distance-based function to assess the feasibility of the molecular conformation in each trial structure generated in the genetic algorithm calculation, and structures considered to have low-feasibility conformations are penalized within the evolutionary process. The strategy is shown to lead to significant improvements in the success rate of structure-solution calculations in the case of flexible molecules with a significant number of conformational degrees of freedom. |
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